(1R,2R,3s,4s,5S,6S)-2,4,6-triaminocyclohexane-1,3,5-triol trihydrochloride

• ChemBase ID: 143372
• Molecular Formular: C6H18Cl3N3O3
• Molecular Mass: 286.58442
• Monoisotopic Mass: 285.04137449
• SMILES: [C@@H]1([C@H]([C@H]([C@H]([C@H]([C@H]1O)N)O)N)O)N.Cl.Cl.Cl
• Canonical SMILES: N[C@@H]1[C@H](O)[C@H](N)[C@@H]([C@@H]([C@@H]1O)N)O.Cl.Cl.Cl
• InChI: InChI=1S/C6H15N3O3.3ClH/c7-1-4(10)2(8)6(12)3(9)5(1)11;;;/h1-6,10-12H,7-9H2;3*1H/t1-,2+,3-,4+,5-,6+
• InChIKey: JJLVRAIJSKJOGF-PLIPLKDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3s,4s,5S,6S)-2,4,6-triaminocyclohexane-1,3,5-triol trihydrochloride
• IUPAC Traditional name: (1R,2R,3s,4s,5S,6S)-2,4,6-triaminocyclohexane-1,3,5-triol trihydrochloride
• Synonyms: all-cis-2,4,6-Triamino-1,3,5-trihydroxycyclohexane trihydrochloride; all-cis-2,4,6-Triaminocyclohexane-1,3,5-triol trihydrochloride; 1,3,5-Triamino-1,3,5-trideoxy-cis-inositol trihydrochloride

Database IDs

• CAS Number: 6988-69-8
• MDL Number: MFCD18910714
• PubChem SID: 162237592
• PubChem CID: 71310942

CALCULATED PROPERTIES

• Acid pKa: 13.370037
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -10.049519
• LogD (pH = 7.4): -6.645212
• Log P: -4.102655
• Molar Refractivity: 40.7475 cm^3
• Polarizability: 17.559994 Å^3
• Polar Surface Area: 138.75 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: ≥95% (qNMR)
• Empirical Formula (Hill Notation): C6H15N3O3 · 3HCl

DETAILS

Sigma Aldrich - 778559

Application
Building block for polynuclear metal complexes1